NP-MRD: Showing NP-Card for YGM 5B (NP0335630)

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Record Information

Version

2.0

Created at

2024-09-11 02:30:07 UTC

Updated at

2024-09-11 02:30:07 UTC

NP-MRD ID

NP0335630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

YGM 5B

Description

Based on a literature review very few articles have been published on YGM 5B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305022D          

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M  CHG  1  61   1
M  END


  Mrv2104 05262305022D          

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M  CHG  1  61   1
M  END
> <DATABASE_ID>
NP0335630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1

> <INCHI_KEY>
DGVPBUDMTNUREK-UHFFFAOYNA-O

> <FORMULA>
C43H49O24

> <MOLECULAR_WEIGHT>
949.84

> <EXACT_MASS>
949.260828878

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
91.63180422857602

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_LOGP>
-1.2320000000000046

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.337462642396366

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.660263280227702

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678946886908562

> <JCHEM_POLAR_SURFACE_AREA>
387.27000000000015

> <JCHEM_REFRACTIVITY>
228.82700000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.671   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       2.667  15.400   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      16.004   1.540   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+1
HETATM   62  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
CONECT    1   59                                                            
CONECT    2    5   16                                                       
CONECT    3    7   16                                                       
CONECT    4    6   17                                                       
CONECT    5    2   20                                                       
CONECT    6    4   21                                                       
CONECT    7    3   30                                                       
CONECT    8   16   22                                                       
CONECT    9   17   25                                                       
CONECT   10   18   23                                                       
CONECT   11   18   24                                                       
CONECT   12   19   26                                                       
CONECT   13   27   44                                                       
CONECT   14   28   45                                                       
CONECT   15   29   60                                                       
CONECT   16    2    3    8                                                  
CONECT   17    4    9   39                                                  
CONECT   18   10   11   46                                                  
CONECT   19   12   23   24                                                  
CONECT   20    5   22   47                                                  
CONECT   21    6   25   48                                                  
CONECT   22    8   20   49                                                  
CONECT   23   10   19   61                                                  
CONECT   24   11   19   62                                                  
CONECT   25    9   21   59                                                  
CONECT   26   12   39   63                                                  
CONECT   27   13   31   64                                                  
CONECT   28   14   32   65                                                  
CONECT   29   15   33   66                                                  
CONECT   30    7   50   60                                                  
CONECT   31   27   34   51                                                  
CONECT   32   28   35   52                                                  
CONECT   33   29   36   53                                                  
CONECT   34   31   37   54                                                  
CONECT   35   32   38   55                                                  
CONECT   36   33   40   56                                                  
CONECT   37   34   41   57                                                  
CONECT   38   35   42   58                                                  
CONECT   39   17   26   61                                                  
CONECT   40   36   43   67                                                  
CONECT   41   37   62   64                                                  
CONECT   42   38   65   67                                                  
CONECT   43   40   63   66                                                  
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
CONECT   55   35                                                            
CONECT   56   36                                                            
CONECT   57   37                                                            
CONECT   58   38                                                            
CONECT   59    1   25                                                       
CONECT   60   15   30                                                       
CONECT   61   23   39                                                       
CONECT   62   24   41                                                       
CONECT   63   26   43                                                       
CONECT   64   27   41                                                       
CONECT   65   28   42                                                       
CONECT   66   29   43                                                       
CONECT   67   40   42                                                       
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₄₉O₂₄

Average Mass

949.8400 Da

Monoisotopic Mass

949.26083 Da

IUPAC Name

3-{[6-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(OC2OC(COC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1

InChI Identifier

InChI=1/C43H48O24/c1-59-25-9-17(4-6-21(25)48)39-26(12-19-23(61-39)10-18(46)11-24(19)62-41-37(57)34(54)31(51)27(13-44)64-41)63-43-40(67-42-38(58)35(55)32(52)28(14-45)65-42)36(56)33(53)29(66-43)15-60-30(50)7-3-16-2-5-20(47)22(49)8-16/h2-12,27-29,31-38,40-45,51-58H,13-15H2,1H3,(H3-,46,47,48,49,50)/p+1

InChI Key

DGVPBUDMTNUREK-UHFFFAOYNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.2	ChemAxon
pKa (Strongest Acidic)	6.66	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	387.27 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	228.83 m³·mol⁻¹	ChemAxon
Polarizability	91.63 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for YGM 5B (NP0335630)

MOL for NP0335630 (YGM 5B)

3D MOL for NP0335630 (YGM 5B)

3D SDF for NP0335630 (YGM 5B)

3D-SDF for NP0335630 (YGM 5B)

PDB for NP0335630 (YGM 5B)

3D PDB for NP0335630 (YGM 5B)

SMILES for NP0335630 (YGM 5B)

INCHI for NP0335630 (YGM 5B)

Structure for NP0335630 (YGM 5B)

3D Structure for NP0335630 (YGM 5B)